methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate

C24H27Cl2N3O5 — CID 67690889

IUPACmethyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](NC(=O)c2cccc(CNC(=O)OC(C)(C)C)c2)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C24H27Cl2N3O5/c1-24(2,3)34-23(32)27-12-13-6-5-7-14(8-13)21(30)29-18-11-19(22(31)33-4)28-17-10-15(25)9-16(26)20(17)18/h5-10,18-19,28H,11-12H2,1-4H3,(H,27,32)(H,29,30)/t18-,19+/m0/s1
InChIKeyLOAJDRFBZXEPGL-RBUKOAKNSA-N
MW508.40 g/mol
LogP4.85
Rot. Bonds5

About methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate

methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate (PubChem CID 67690889) has the molecular formula C24H27Cl2N3O5 and a molecular weight of 508.40 g/mol. Its IUPAC name is methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
PubChem CID67690889
Molecular FormulaC24H27Cl2N3O5
Molecular Weight508.40 g/mol
Exact Mass507.13
IUPAC Namemethyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](NC(=O)c2cccc(CNC(=O)OC(C)(C)C)c2)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C24H27Cl2N3O5/c1-24(2,3)34-23(32)27-12-13-6-5-7-14(8-13)21(30)29-18-11-19(22(31)33-4)28-17-10-15(25)9-16(26)20(17)18/h5-10,18-19,28H,11-12H2,1-4H3,(H,27,32)(H,29,30)/t18-,19+/m0/s1
InChIKeyLOAJDRFBZXEPGL-RBUKOAKNSA-N
XLogP4.85
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.40
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate with MolForge

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Related Compounds

(2S,4R)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 18652975
methyl (2R,4S)-5,7-dichloro-4-(phenoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 15168541
2,2-dimethylpropanoyloxymethyl 5,7-dichloro-4-[(2-phenylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 19747485
hexyl (2R,4S)-4-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylate
CID 67691130
tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate
CID 66616567
(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 54157557
tert-butyl N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]carbamate
CID 44817757
5,7-dichloro-4-[(2-naphthalen-2-ylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
CID 19747541
tert-butyl N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9209931
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[[3-(3-chloroanilino)phenyl]methyl]carbamate
CID 110452782
tert-butyl N-[[3-[(2,4-dioxocyclohexyl)carbamoyl]-4-[(E)-2-methoxyethenyl]phenyl]methyl]carbamate
CID 158499446

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The IUPAC name of methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate (CID 67690889) is methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate.
What is the SMILES notation for methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The canonical SMILES for methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate is COC(=O)[C@H]1C[C@H](NC(=O)c2cccc(CNC(=O)OC(C)(C)C)c2)c2c(Cl)cc(Cl)cc2N1.
What is the InChIKey of methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate?
The InChIKey is LOAJDRFBZXEPGL-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H27Cl2N3O5/c1-24(2,3)34-23(32)27-12-13-6-5-7-14(8-13)21(30)29-18-11-19(22(31)33-4)28-17-10-15(25)9-16(26)20(17)18/h5-10,18-19,28H,11-12H2,1-4H3,(H,27,32)(H,29,30)/t18-,19+/m0/s1.
What are the key properties of methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate?
methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate has a molecular weight of 508.40 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-5,7-dichloro-4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylate is sourced from PubChem (CID 67690889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).